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Search results for: covid-19 molecular docking multi-epitopes vaccinesmm-pbsa/mm-gbsa analysis sars-cov-2 variants
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Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants
PublicationThe genome feature of SARS-CoV-2 leads the virus to mutate and creates new variants of concern. Tackling viral mutations is also an important challenge for the development of a new vaccine. Accordingly, in the present study, we undertook to identify B- and T-cell epitopes with immunogenic potential for eliciting responses to SARS-CoV-2, using computational approaches and its tailoring to coronavirus variants. A total of 47 novel...
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A. Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease(2020). Focused on analysis of the Medicinal plants that have potential therapeutic ability against COVID-19.
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t-SNE Highlights Phylogenetic and Temporal Patterns of SARS-CoV-2 Spike and Nucleocapsid Protein Evolution
PublicationWe propose applying t-distributed stochastic neighbor embedding to protein sequences of SARS-CoV-2 to construct, visualize and study the evolutionary space of the coronavirus. The basic idea is to explore the COVID-19 evolution space by using modern manifold learning techniques applied to evolutionary distances between variants. Evolutionary distances have been calculated based on the structures of the nucleocapsid and spike proteins.
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COVID‐19: A systematic review and update on prevention, diagnosis, and treatment
PublicationSince the rapid onset of the COVID-19 or SARS-CoV-2 pandemic in the world in 2019, extensive studies have been conducted to unveil the behavior and emission pattern of the virus in order to determine the best ways to diagnosis of virus and thereof formulate effective drugs or vaccines to combat the disease. The emergence of novel diagnostic and therapeutic techniques considering the multiplicity of reports from one side and contradictions...
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublicationThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
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Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublicationThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
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Ultrasound assisted synthesis of 3-alkynyl substituted 2-chloroquinoxaline derivatives: Their in silico assessment as potential ligands for N-protein of SARS-CoV-2
PublicationIn view of recent global pandemic the 3-alkynyl substituted 2-chloroquinoxaline framework has been explored as a potential template for the design of molecules targeting COVID-19. Initial in silico studies of representative compounds to assess their binding affinities via docking into the N-terminal RNA-binding domain (NTD) of N-protein of SARS-CoV-2 prompted further study of these molecules. Thus building of a small library of...
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Ocena i predykcja dynamiki epidemii COVID-19 na podstawie obecności wirusa SARS-CoV-2 w ściekach
PublicationCOVID-19 - wywołany przez wirusa SARS-CoV-2, prowadzący m.in. do ostrej niewydolności oddechowej, spowodował kryzys w służbie zdrowia i istotne implikacje społeczno-gospodarcze. Główną drogą przenoszenia SARS-CoV-2 jest droga kropelkowa, czyli aerozole z dróg oddechowych, generowane przez kaszel, kichanie i mówienie. Zakażenie SARS-CoV-2 może nie tylko wpływać na układ oddechowy, powodując gorączkę, kaszel, wyciek z nosa, duszność...
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Development of potent and effective SARS-CoV-2 main protease inhibitors based on maleimide analogs for the potential treatment of COVID-19
PublicationIn the present work, we report a new series of potent SARS-CoV-2 Main Protease (Mpro) inhibitors based on maleimide derivatives. The inhibitory activities were tested in an enzymatic assay using recombinant Mpro (3CL Protease from coronavirus SARS-CoV-2). Within the set of new Mpro inhibitors, 6e demonstrated the highest activity in the enzymatic assay with an IC50 value of 8.52 ± 0.44 mM. The IC50 value for Nirmatrelvir (PF-07321332,...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublicationThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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On the deformation and frequency analyses of SARS-CoV-2 at nanoscale
PublicationThe SARS-CoV-2 virus, which has emerged as a Covid-19 pandemic, has had the most significant impact on people's health, economy, and lifestyle around the world today. In the present study, the SARS-CoV-2 virus is mechanically simulated to obtain its deformation and natural frequencies. The virus under analysis is modeled on a viscoelastic spherical structure. The theory of shell structures in mechanics is used to derive the governing...
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Machine-aided detection of SARS-CoV-2 from complete blood count
PublicationThe current gold standard for SARS-CoV-2 detection methods lacks the functionality to perform population screening. Complete blood count (CBC) tests are a cost-effective way to reach a wide range of people – e.g. according to the data of the Central Statistical Office of Poland from 2016, there are 3,000 blood diagnostic laboratories in Poland, and 46% of Polish people have at least one CBC test per year. In our work, we show...
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Molecular insights into receptor binding energetics and neutralization of SARS-CoV-2 variants
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublicationPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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Nadmiarowe zgony podczas pandemii COVID-19 w Polsce i ocena skuteczności szczepień
PublicationZ powodu pandemii COVID-19 zmarły miliony ludzi na całym świecie. Jak wynika z wielu badań, szczepienia przeciw chorobie wywołanej wirusem SARS-CoV-2 okazały się środ-kiem ograniczającym skalę zachorowań i liczbę zgonów. Celem badania omawianego w artyku-le jest pomiar skali pandemii w Polsce za pomocą liczby nadmiarowych zgonów w podregio-nach według klasyfikacji NUTS 3 i w grupach wieku, a następnie określenie zależności pomiędzy...
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Theoretical Investigation of the Coronavirus SARS-CoV-2 (COVID-19) Infection Mechanism and Selectivity
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The SARS‐CoV ‐2 specific IgG antibodies biophotonic sensor
PublicationIn this paper, we present the design and the principle of operation of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) specific immunoglobulin G (IgG) biophotonic sensor, which is based on the single-mode telecommunication fiber. We fabricated the sensor head at the face of the single mode fiber-28. Due to the process of bio-functionalization, our sensor has the ability to selectively detect the SARS-CoV-2 specific...
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Enhanced susceptibility of SARS-CoV-2 spike RBD protein assay targeted by cellular receptors ACE2 and CD147: Multivariate data analysis of multisine impedimetric response
PublicationSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2) enters the cells through the binding of spike protein to the host cell surface-expressing angiotensin-converting enzyme 2 (ACE2) or by endocytosis mediated by extracellular matrix metalloproteinase inducer (CD147). We present extended statistical studies of the multisine dynamic electrochemical impedance spectroscopy (DEIS) revealing interactions between Spike RBD and...
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Bioactive hybrid metal-organic framework (MOF)-based nanosensors for optical detection of recombinant SARS-CoV-2 spike antigen
PublicationFast, efficient, and accurate detection of SARS-CoV-2 spike antigen is pivotal to control the spread and reduce themortality of COVID-19. Nevertheless, the sensitivity of available nanobiosensors to detect recombinant SARS-CoV-2 spike antigen seems insufficient. As a proof-of-concept, MOF-5/CoNi2S4 is developed as a low-cost, safe, and bioactive hybrid nanostructure via the one-pot high-gravity protocol. Then, the porphyrin, H2TMP,...
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The Influence of SARS-CoV-2 Variants B.1.1.7 and B.1.617.2 on a Different Clinical Course and Severity of COVID-19 in Children Hospitalized in 2021 Compared With 2020
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A. Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease(2020).
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Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublicationWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
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Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublicationWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
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Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants
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Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2
PublicationWe combine molecular dynamics, statistical mechanics, and hybrid quantum mechanics/molecular mechanics simulations to describe mechanistically the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (RdRp). Our study analyzes the binding mode of both natural triphosphate substrates as well as remdesivir triphosphate (the active form of drug), which is bound preferentially over ATP by RdRp while...
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Multivalent Display of SARS-CoV-2 Spike (RBD Domain) of COVID-19 to Nanomaterial, Protein Ferritin Nanocages
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Modeling SARS‐CoV‐2 proteins in the CASP‐commons experiment
PublicationCritical Assessment of Structure Prediction (CASP) is an organization aimed at advancing the state of the art in computing protein structure from sequence. In the spring of 2020, CASP launched a community project to compute the structures of the most structurally challenging proteins coded for in the SARS-CoV-2 genome. Forty-seven research groups submitted over 3000 three-dimensional models and 700 sets of accuracy estimates on...
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Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19
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Awaryjne przekształcenia architektury szpitali w warunkach pandemii SARS-CoV-2
PublicationBudynki szpitalne zwyczajowo projektowane są z uwzględnieniem standardowego obłożenia usługami medycznymi. Wystąpienie zdarzenia masowego, takiego jak katastrofa naturalna, konflikt militarny czy epidemia sprawia, że liczba osób wymagających hospitalizacji gwałtownie wzrasta, przekraczając możliwości działania szpitali w sposób prawidłowy. Analiza historii pandemii SARS-CoV-2 wykazuje, że większość systemów ochrony zdrowia nie...
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublicationPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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In Reference to The Challenges of Pharmacotherapy of SARS-CoV-2 Infection in Patients With Sudden Sensorineural Hearing Loss Due to COVID-19
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Highly Conserved Homotrimer Cavity Formed by the SARS-CoV-2 Spike Glycoprotein: A Novel Binding Site
PublicationAn important stage in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) life cycle is the binding of the spike (S) protein to the angiotensin converting enzyme-2 (ACE2) host cell receptor. Therefore, to explore conserved features in spike protein dynamics and to identify potentially novel regions for drugging, we measured spike protein variability derived from 791 viral genomes and studied its properties by molecular...
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Determinants of COVID-19 Impact on the Private Sector: A Multi-Country Analysis Based on Survey Data
PublicationOur paper aims to investigate the impact of COVID‐19 on private sector companies in terms of sales, production, finance and employment. We check whether the country and industry in which companies operate, government financial support and loan access matter to the behaviour and performances of companies during the pandemic. We use a microdata set from a worldwide survey of more than 15,729 companies conducted between April and...
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Low-volume label-free SARS-CoV-2 detection with the microcavity-based optical fiber sensor
PublicationAccurate and fast detection of viruses is crucial for controlling outbreaks of many diseases; therefore, to date, numerous sensing systems for their detection have been studied. On top of the performance of these sensing systems, the availability of biorecognition elements specific to especially the new etiological agents is an additional fundamental challenge. Therefore, besides high sensitivity and selectivity, such advantages...
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Children were less frequently infected with SARS-CoV-2 than adults during 2020 COVID-19 pandemic in Warsaw, Poland
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Performance of electrochemical immunoassays for clinical diagnostics of SARS-CoV-2 based on selective nucleocapsid N protein detection: Boron-doped diamond, gold and glassy carbon evaluation
PublicationThe 21st century has already brought us a plethora of new threats related to viruses that emerge in humans after zoonotic transmission or drastically change their geographic distribution or prevalence. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first spotted at the end of 2019 to rapidly spread in southwest Asia and later cause a global pandemic, which paralyzes the world since then. We have designed novel...
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Association between the seroprevalence of antibodies against seasonal alphacoronaviruses and SARS-CoV-2 humoral immune response, Covid-19 severity, and influenza vaccination.
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublicationExascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excellence for High Performance Computing. We exemplified...
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SARS-CoV-2 Cluster in Nursery, Poland
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The Fear of SARS-CoV-2 Infection versus the Perception of COVID-19 Vaccination amongst Older Adults in Urban Areas (CoV-VAC-PL Study): A Polish Community-Based Study
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THE PROTECTIVE MEASURES AGAINST SARS-COV-2 INFECTION IN THE SEAFOOD COMPANY FROM THE PERSPECTIVE OF THE EMPLOYEES
PublicationPurpose: To identify and discuss the protective measures implemented to prevent SARS-CoV-2 infection among employees. Design/methodology/approach: The four-stage course of research. Case study and structured interviews with all employees, directly and indirectly, involved in food processing. Research questions: (R1) What measures have been taken to prevent the risk of infection among employees? (R2) What activities and responsibilities...
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Clinical studies of detecting COVID-19 from exhaled breath with electronic nose
PublicationThe COVID‑19 pandemic has attracted numerous research studies because of its impact on society and the economy. The pandemic has led to progress in the development of diagnostic methods, utilizing the polymerase chain reaction (PCR) as the gold standard for coronavirus SARS‑CoV‑2 detection. Numerous tests can be used at home within 15 min or so but of with lower accuracy than PCR. There is still a need for point‑of‑care tests available...
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CaZnO-based nanoghosts for the detection of ssDNA, pCRISPR and recombinant SARS-CoV-2 spike antigen and targeted delivery of doxorubicin
PublicationOverexpression of proteins/antigens and other gene-related sequences in the bodies could lead to significant mutations and refractory diseases. Detection and identification of assorted trace concentrations of such proteins/antigens and/or gene-related sequences remain challenging, affecting different pathogens and making viruses stronger. Correspondingly, coronavirus (SARS-CoV-2) mutations/alterations and spread could lead to overexpression...
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Virtual screening for small molecular non-covalent binders of the SARS-CoV-2 main protease
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Plants sources of vitamins against SARS-CoV-2
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Industry-level analysis of COVID-19’s impact in emerging markets – evidence from Pakistan
PublicationPurpose – The main purpose of this study is to evaluate COVID-19’s impact on the emerging stock markets. Design/methodology/approach – To evaluate the influence of COVID-19, this study uses a novel method of event study methodology to measure the impact of COVID-19 on emerging stock markets. The research’s sample includes a total of 79 firms from 26 industries that are included in the KSE-100 Index from the Pakistan Stock Exchange....
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Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2
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Tweet you right back: Follower anxiety predicts leader anxiety in social media interactions during the SARS-CoV-2 pandemic
PublicationRecent research has shown that organizational leaders’ tweets can influence employee anxiety. In this study, we turn the table and examine whether the same can be said about followers’ tweets. Based on emotional contagion and a dataset of 108 leaders and 178 followers across 50 organizations, we infer and track state- and trait-anxiety scores of participants over 316 days, including pre- and post the onset of the SARS-CoV-2 pandemic...
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Knowledge Risks in the COVID-19 Pandemic
PublicationThis conceptual paper aims to identify, present, and analyse potential knowledge risks organizations face in external and dynamic crises such as the COVID-19 pandemic. Until only recently, many researchers and practitioners have perceived knowledge primarily as something positive. This view has changed recently with a growing number of studies highlighting risks related to knowledge. The on-going COVID-19 pandemic can be seen as an...
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Impact of the SARS-CoV-2 pandemic on emergency surgery services—a multi-national survey among WSES members
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